[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol

C13H12ClF3N2OS — CID 69411109

IUPAC[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
SMILESCn1nc(C(F)(F)F)c(CO)c1SCc1ccccc1Cl
InChIInChI=1S/C13H12ClF3N2OS/c1-19-12(9(6-20)11(18-19)13(15,16)17)21-7-8-4-2-3-5-10(8)14/h2-5,20H,6-7H2,1H3
InChIKeyDWKFKMVZELGHFI-UHFFFAOYSA-N
MW336.77 g/mol
LogP3.88
Rot. Bonds4

About [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol

[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol (PubChem CID 69411109) has the molecular formula C13H12ClF3N2OS and a molecular weight of 336.77 g/mol. Its IUPAC name is [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
PubChem CID69411109
Molecular FormulaC13H12ClF3N2OS
Molecular Weight336.77 g/mol
Exact Mass336.03
IUPAC Name[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
SMILESCn1nc(C(F)(F)F)c(CO)c1SCc1ccccc1Cl
InChIInChI=1S/C13H12ClF3N2OS/c1-19-12(9(6-20)11(18-19)13(15,16)17)21-7-8-4-2-3-5-10(8)14/h2-5,20H,6-7H2,1H3
InChIKeyDWKFKMVZELGHFI-UHFFFAOYSA-N
XLogP3.88
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The IUPAC name of [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol (CID 69411109) is [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol.
What is the SMILES notation for [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The canonical SMILES for [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol is Cn1nc(C(F)(F)F)c(CO)c1SCc1ccccc1Cl.
What is the InChIKey of [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The InChIKey is DWKFKMVZELGHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2OS/c1-19-12(9(6-20)11(18-19)13(15,16)17)21-7-8-4-2-3-5-10(8)14/h2-5,20H,6-7H2,1H3.
What are the key properties of [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol has a molecular weight of 336.77 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 69411109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).